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PUBCHEM-ZINC04543771

 MMsINC code: MMs03131616
Type: Neutral
Formula: C24H21N5O5
SMILES:   O1C(CO)C(OC(=O)c2ccccc2)CC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
InChI:   InChI=1/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)/t17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.462 g/mol  logS: -5.99471  SlogP: 2.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822025  Sterimol/B1: 3.18205  Sterimol/B2: 4.45056  Sterimol/B3: 7.11867
  Sterimol/B4: 7.50148  Sterimol/L: 21.3497 
 
 Surface and Volume Properties
  Accessible surface: 757.325  Positive charged surface: 480.374  Negative charged surface: 276.951  Volume: 415.5
  Hydrophobic surface: 547.264  Hydrophilic surface: 210.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.